repel14.addSelectionPair("resname ACD", "resid ACD")
potList.append(repel14)
highTempParams.append(StaticRamp("repel14.setScale(0)"))
rampedParams.append(MultRamp(0.004, 4, "repel14.setScale(VALUE)"))
potList.append(XplorPot("BOND"))
potList.append(XplorPot("ANGL"))
potList['ANGL'].setThreshold(5)
rampedParams.append(MultRamp(0.4, 1, "potList['ANGL'].setScale(VALUE)"))
potList.append(XplorPot("IMPR"))
potList['IMPR'].setThreshold(5)
rampedParams.append(MultRamp(0.1, 1, "potList['IMPR'].setScale(VALUE)"))
# Give atoms uniform weights, except for the anisotropy axis
#
protocol.massSetup()
# IVM setup
# the IVM is used for performing dynamics and minimization in torsion-angle
# space, and in Cartesian space.
#
from ivm import IVM
dyn = IVM()
# reset ivm topology for torsion-angle dynamics
#
dyn.reset()
protocol.torsionTopology(dyn)
# minc used for final cartesian minimization
onlyCA=1)""") )
potList.append( XplorPot("BOND") )
potList.append( XplorPot("ANGL") )
potList['ANGL'].setThreshold( 5 )
rampedParams.append( MultRamp(0.4,1,"potList['ANGL'].setScale(VALUE)") )
potList.append( XplorPot("IMPR") )
potList['IMPR'].setThreshold( 5 )
rampedParams.append( MultRamp(0.1,1,"potList['IMPR'].setScale(VALUE)") )
# Give atoms uniform weights, except for the anisotropy axis
#
protocol.massSetup()
# IVM setup
# the IVM is used for performing dynamics and minimization in torsion-angle
# space, and in Cartesian space.
#
dyn = IVM()
# initialize ivm topology for torsion-angle dynamics
#for m in media.values():
# m.setFreedom("fixDa, fixRh") #fix tensor Rh, Da, vary orientation
## m.setFreedom("varyDa, varyRh") #vary tensor Rh, Da, vary orientation
protocol.torsionTopology(dyn)